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Highly accurate potential energy surface for the He–H2 dimer

✍ Scribed by Bakr, Brandon W.; Smith, Daniel G. A.; Patkowski, Konrad


Book ID
125843213
Publisher
American Institute of Physics
Year
2013
Tongue
English
Weight
614 KB
Volume
139
Category
Article
ISSN
0021-9606

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An accurate ab initio potential energy s
✍ Fu-Ming Tao; Zhiru Li; Yuh-Kang Pan 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 542 KB

We present an accurate calculation of the intermolecular potential surface for the van der Waals complex He-H20 using complete fourth-order M¢ller-Plesset perturbation theory (MP4) with an efficient basis set containing bond functions. The calculation gives a global minimum at R = 3.15 /~, 0 = 105 °